# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 21:17:52 2020
#   Inital geometry file: a 111 line input string
#   Ligand name: 4-amino-N-(3,5-difluorophenyl)-2-[(4-sulfamoylphenyl)amino]-1,3-thiazole-5-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1nc(Nc2ccc(cc2)[S](N)(=O)=O)sc1C(=O)Nc3cc(F)cc(F)c3
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 Z71  Z71  4-amino-N-(3,5-difluorophenyl)-2-[(4-sulfamoylphenyl)amino]-1,3-thiazole-5-carboxamide  ligand  41  28  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_Z71
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 Z71  C1    C  CR5   0  -0.516  -1.5625  -0.5459  -0.0204
 Z71  C2    C  CR5   0   0.618  -0.5272  -1.4590  -0.2066
 Z71  N3    N  N     0  -0.475   0.7313  -0.9447  -0.1199
 Z71  C4    C  CR5   0   0.367   0.7088   0.3265   0.1300
 Z71  S5    S  S2    0   0.169  -0.8677   1.0338   0.2912
 Z71  C6    C  C     0   0.591  -2.9651  -0.8572  -0.0945
 Z71  N7    N  NH2   0  -0.831  -0.6512  -2.7689  -0.4378
 Z71  N8    N  NH1   0  -0.765   1.7913   1.1208   0.2744
 Z71  O9    O  O     0  -0.496  -3.3560  -2.0034  -0.3040
 Z71  C10   C  CR6   0  -0.230   5.8750   0.3418   0.0717
 Z71  C11   C  CR16  0  -0.224   4.9908  -0.7014  -0.1442
 Z71  C12   C  CR16  0  -0.297   3.6233  -0.4841  -0.0854
 Z71  C13   C  CR6   0   0.385   3.1381   0.7939   0.1940
 Z71  C14   C  CR16  0  -0.343   4.0445   1.8412   0.4121
 Z71  C15   C  CR16  0  -0.201   5.4017   1.6198   0.3542
 Z71  O17   O  OS    0  -0.654   7.8289  -1.3768  -0.1056
 Z71  N18   N  NC2   0  -0.885   8.0436   0.9027  -1.3254
 Z71  O19   O  OS    0  -0.669   8.2520   0.7475   1.1404
 Z71  N20   N  NH1   0  -0.789  -3.8341   0.1924   0.0767
 Z71  C21   C  CR16  0  -0.583  -8.0324   0.3884   0.0829
 Z71  C22   C  CR6   0   0.577  -7.3793  -0.8217  -0.0342
 Z71  C23   C  CR16  0  -0.507  -6.0053  -0.9653  -0.0478
 Z71  C24   C  CR6   0   0.430  -5.2224   0.1861   0.0652
 Z71  C25   C  CR16  0  -0.539  -5.8451   1.4342   0.1863
 Z71  C26   C  CR6   0   0.559  -7.2197   1.5009   0.1918
 Z71  F28   F  F     0  -0.309  -7.7984   2.7024   0.3066
 Z71  HN7   H  HNH2  0   0.412  -1.5613  -3.1559  -0.6187
 Z71  HN7A  H  HNH2  0   0.402   0.1630  -3.2962  -0.7014
 Z71  HN8   H  HNH1  0   0.430   1.6040   2.0923   0.4732
 Z71  H11   H  HCR6  0   0.285   5.3512  -1.6971  -0.3620
 Z71  H12   H  HCR6  0   0.307   2.9479  -1.3065  -0.2536
 Z71  H14   H  HCR6  0   0.288   3.6783   2.8359   0.6342
 Z71  H15   H  HCR6  0   0.288   6.0818   2.4433   0.5257
 Z71  HN18  H  HNC2  0   0.418   9.0415   1.0930  -1.3432
 Z71  HN1A  H  HNC2  0   0.414   7.7590   0.4393  -2.1822
 Z71  HN20  H  HNH1  0   0.418  -3.4367   1.1106   0.2018
 Z71  H21   H  HCR6  0   0.301  -9.1113   0.4626   0.0887
 Z71  H23   H  HCR6  0   0.307  -5.5713  -1.9463  -0.1446
 Z71  H25   H  HCR6  0   0.295  -5.2605   2.3415   0.2752
 Z71  S16   S  S     0   1.360   7.6137   0.0587   0.0274
 Z71  F27   F  F     0  -0.310  -8.1220  -1.9304  -0.1431

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 Z71  C2   C1    aromatic  1.393  0.020  1.393
 Z71  C1   C6    single    1.439  0.020  1.439
 Z71  C1   S5    aromatic  1.754  0.020  1.754
 Z71  N7   C2    single    1.336  0.020  1.336
 Z71  C2   N3    aromatic  1.362  0.020  1.362
 Z71  N3   C4    aromatic  1.296  0.020  1.296
 Z71  C4   N8    single    1.350  0.020  1.350
 Z71  C4   S5    aromatic  1.735  0.020  1.735
 Z71  O9   C6    double    1.229  0.020  1.229
 Z71  C6   N20   single    1.373  0.020  1.373
 Z71  N7   HN7   single    0.860  0.020  1.020
 Z71  N7   HN7A  single    0.860  0.020  1.020
 Z71  N8   C13   single    1.388  0.020  1.388
 Z71  N8   HN8   single    0.860  0.020  1.020
 Z71  C11  C10   aromatic  1.384  0.020  1.384
 Z71  C15  C10   aromatic  1.392  0.020  1.392
 Z71  C10  S16   single    1.762  0.020  1.762
 Z71  C12  C11   aromatic  1.386  0.020  1.386
 Z71  C11  H11   single    0.930  0.020  1.080
 Z71  C13  C12   aromatic  1.395  0.020  1.395
 Z71  C12  H12   single    0.930  0.020  1.080
 Z71  C13  C14   aromatic  1.402  0.020  1.402
 Z71  C14  C15   aromatic  1.376  0.020  1.376
 Z71  C14  H14   single    0.930  0.020  1.080
 Z71  C15  H15   single    0.930  0.020  1.080
 Z71  O17  S16   double    1.458  0.020  1.458
 Z71  S16  O19   double    1.456  0.020  1.456
 Z71  S16  N18   single    1.651  0.020  1.651
 Z71  N18  HN18  single    0.890  0.020  1.040
 Z71  N18  HN1A  single    0.890  0.020  1.040
 Z71  N20  C24   single    1.388  0.020  1.388
 Z71  N20  HN20  single    0.860  0.020  1.020
 Z71  C26  C21   aromatic  1.382  0.020  1.382
 Z71  C21  C22   aromatic  1.380  0.020  1.380
 Z71  C21  H21   single    0.930  0.020  1.080
 Z71  C23  C22   aromatic  1.381  0.020  1.381
 Z71  C22  F27   single    1.339  0.020  1.339
 Z71  C24  C23   aromatic  1.397  0.020  1.397
 Z71  C23  H23   single    0.930  0.020  1.080
 Z71  C25  C24   aromatic  1.400  0.020  1.400
 Z71  C25  C26   aromatic  1.376  0.020  1.376
 Z71  C25  H25   single    0.930  0.020  1.080
 Z71  F28  C26   single    1.339  0.020  1.339

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 Z71  C6    C1   S5    126.18  3.000
 Z71  S5    C1   C2    108.65  3.000
 Z71  C6    C1   C2    125.16  3.000
 Z71  N7    C2   N3    117.84  3.000
 Z71  N3    C2   C1    115.51  3.000
 Z71  N7    C2   C1    126.65  3.000
 Z71  C4    N3   C2    111.51  3.000
 Z71  N8    C4   S5    118.59  3.000
 Z71  S5    C4   N3    115.69  3.000
 Z71  N8    C4   N3    125.71  3.000
 Z71  C4    S5   C1     88.64  3.000
 Z71  N20   C6   O9    122.19  3.000
 Z71  N20   C6   C1    116.43  3.000
 Z71  O9    C6   C1    121.38  3.000
 Z71  HN7A  N7   HN7   118.96  3.000
 Z71  HN7A  N7   C2    118.98  3.000
 Z71  HN7   N7   C2    119.51  3.000
 Z71  HN8   N8   C13   114.72  3.000
 Z71  HN8   N8   C4    116.01  3.000
 Z71  C13   N8   C4    129.27  3.000
 Z71  S16   C10  C15   119.22  3.000
 Z71  S16   C10  C11   120.34  3.000
 Z71  C15   C10  C11   120.42  3.000
 Z71  H11   C11  C12   118.81  3.000
 Z71  H11   C11  C10   120.83  3.000
 Z71  C12   C11  C10   120.36  3.000
 Z71  H12   C12  C13   120.83  3.000
 Z71  H12   C12  C11   119.49  3.000
 Z71  C13   C12  C11   119.68  3.000
 Z71  C14   C13  C12   119.38  3.000
 Z71  C14   C13  N8    116.25  3.000
 Z71  C12   C13  N8    124.38  3.000
 Z71  H14   C14  C15   119.33  3.000
 Z71  H14   C14  C13   119.96  3.000
 Z71  C15   C14  C13   120.71  3.000
 Z71  H15   C15  C14   119.40  3.000
 Z71  H15   C15  C10   121.16  3.000
 Z71  C14   C15  C10   119.44  3.000
 Z71  HN1A  N18  HN18  110.26  3.000
 Z71  HN1A  N18  S16   112.66  3.000
 Z71  HN18  N18  S16   111.46  3.000
 Z71  HN20  N20  C24   113.54  3.000
 Z71  HN20  N20  C6    117.52  3.000
 Z71  C24   N20  C6    128.92  3.000
 Z71  H21   C21  C26   122.08  3.000
 Z71  H21   C21  C22   122.19  3.000
 Z71  C26   C21  C22   115.73  3.000
 Z71  F27   C22  C23   117.70  3.000
 Z71  F27   C22  C21   118.06  3.000
 Z71  C23   C22  C21   124.24  3.000
 Z71  H23   C23  C24   122.15  3.000
 Z71  H23   C23  C22   119.75  3.000
 Z71  C24   C23  C22   118.10  3.000
 Z71  C25   C24  C23   119.51  3.000
 Z71  C25   C24  N20   116.10  3.000
 Z71  C23   C24  N20   124.39  3.000
 Z71  H25   C25  C26   119.89  3.000
 Z71  H25   C25  C24   120.92  3.000
 Z71  C26   C25  C24   119.19  3.000
 Z71  F28   C26  C25   118.40  3.000
 Z71  F28   C26  C21   118.36  3.000
 Z71  C25   C26  C21   123.24  3.000
 Z71  O19   S16  N18   105.68  3.000
 Z71  N18   S16  O17   112.96  3.000
 Z71  O19   S16  O17   118.09  3.000
 Z71  N18   S16  C10   101.26  3.000
 Z71  O19   S16  C10   109.71  3.000
 Z71  O17   S16  C10   107.83  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 Z71  CONST_01  C4    N3   C2   C1     0.00   0.0  0
 Z71  CONST_02  N3    C4   S5   C1     0.00   0.0  0
 Z71  CONST_03  C4    S5   C1   C2     0.00   0.0  0
 Z71  CONST_04  S5    C4   N3   C2     0.00   0.0  0
 Z71  CONST_05  S5    C1   C2   N3     0.00   0.0  0
 Z71  CONST_06  C13   C12  C11  C10    0.00   0.0  0
 Z71  CONST_07  C13   C14  C15  C10    0.00   0.0  0
 Z71  CONST_08  C14   C15  C10  C11    0.00   0.0  0
 Z71  CONST_09  C14   C13  C12  C11    0.00   0.0  0
 Z71  CONST_10  C15   C10  C11  C12    0.00   0.0  0
 Z71  CONST_11  C15   C14  C13  C12    0.00   0.0  0
 Z71  CONST_12  C24   C25  C26  C21    0.00   0.0  0
 Z71  CONST_13  C24   C23  C22  C21    0.00   0.0  0
 Z71  CONST_14  C25   C26  C21  C22    0.00   0.0  0
 Z71  CONST_15  C25   C24  C23  C22    0.00   0.0  0
 Z71  CONST_16  C26   C21  C22  C23    0.00   0.0  0
 Z71  CONST_17  C26   C25  C24  C23    0.00   0.0  0
 Z71  CONST_18  N8    C4   S5   C1   180.00   0.0  0
 Z71  CONST_19  N8    C4   N3   C2   180.00   0.0  0
 Z71  CONST_20  C6    C1   C2   N3   180.00   0.0  0
 Z71  CONST_21  N7    C2   N3   C4   180.00   0.0  0
 Z71  CONST_22  C6    C1   S5   C4   180.00   0.0  0
 Z71  CONST_23  N7    C2   C1   S5   180.00   0.0  0
 Z71  CONST_24  C11   C12  C13  N8   180.00   0.0  0
 Z71  CONST_25  C15   C14  C13  N8   180.00   0.0  0
 Z71  CONST_26  S16   C10  C11  C12  180.00   0.0  0
 Z71  CONST_27  S16   C10  C15  C14  180.00   0.0  0
 Z71  CONST_28  C22   C23  C24  N20  180.00   0.0  0
 Z71  CONST_29  C26   C25  C24  N20  180.00   0.0  0
 Z71  CONST_30  F28   C26  C21  C22  180.00   0.0  0
 Z71  CONST_31  F27   C22  C23  C24  180.00   0.0  0
 Z71  CONST_32  F28   C26  C25  C24  180.00   0.0  0
 Z71  CONST_33  F27   C22  C21  C26  180.00   0.0  0
 Z71  CONST_34  H12   C12  C11  C10  180.00   0.0  0
 Z71  CONST_35  H14   C14  C15  C10  180.00   0.0  0
 Z71  CONST_36  H15   C15  C10  C11  180.00   0.0  0
 Z71  CONST_37  H11   C11  C12  C13  180.00   0.0  0
 Z71  CONST_38  H25   C25  C26  C21  180.00   0.0  0
 Z71  CONST_39  H23   C23  C22  C21  180.00   0.0  0
 Z71  CONST_40  H21   C21  C22  C23  180.00   0.0  0
 Z71  CONST_41  C24   N20  C6   C1   180.00   0.0  0
 Z71  CONST_42  C23   C24  N20  C6     0.00   0.0  0
 Z71  CONST_43  C25   C24  N20  C6   180.00   0.0  0
 Z71  CONST_44  HN7   N7   C2   C1     0.00   0.0  0
 Z71  CONST_45  HN7A  N7   C2   C1   180.00   0.0  0
 Z71  CONST_46  HN20  N20  C24  C23  180.00   0.0  0
 Z71  CONST_47  C24   N20  C6   O9     0.00   0.0  0
 Z71  Var_01    C13   N8   C4   N3     0.09  30.0  2
 Z71  Var_02    C12   C13  N8   C4     1.02  30.0  2
 Z71  Var_03    O9    C6   C1   C2     1.84  30.0  2
 Z71  Var_04    O17   S16  C10  C11   -6.23  30.0  2
 Z71  Var_05    HN18  N18  S16  C10  161.97  30.0  3

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 Z71  plan-1  C1    0.020
 Z71  plan-1  C2    0.020
 Z71  plan-1  N3    0.020
 Z71  plan-1  C4    0.020
 Z71  plan-1  S5    0.020
 Z71  plan-1  C6    0.020
 Z71  plan-1  N7    0.020
 Z71  plan-1  N8    0.020
 Z71  plan-2  N8    0.020
 Z71  plan-2  C10   0.020
 Z71  plan-2  C11   0.020
 Z71  plan-2  C12   0.020
 Z71  plan-2  C13   0.020
 Z71  plan-2  C14   0.020
 Z71  plan-2  C15   0.020
 Z71  plan-2  H11   0.020
 Z71  plan-2  H12   0.020
 Z71  plan-2  H14   0.020
 Z71  plan-2  H15   0.020
 Z71  plan-2  S16   0.020
 Z71  plan-3  N20   0.020
 Z71  plan-3  C21   0.020
 Z71  plan-3  C22   0.020
 Z71  plan-3  C23   0.020
 Z71  plan-3  C24   0.020
 Z71  plan-3  C25   0.020
 Z71  plan-3  C26   0.020
 Z71  plan-3  F28   0.020
 Z71  plan-3  H21   0.020
 Z71  plan-3  H23   0.020
 Z71  plan-3  H25   0.020
 Z71  plan-3  F27   0.020
 Z71  plan-4  C1    0.020
 Z71  plan-4  C6    0.020
 Z71  plan-4  O9    0.020
 Z71  plan-4  N20   0.020
 Z71  plan-4  C24   0.020
 Z71  plan-4  HN20  0.020
 Z71  plan-5  C2    0.020
 Z71  plan-5  N7    0.020
 Z71  plan-5  HN7   0.020
 Z71  plan-5  HN7A  0.020

